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Receptor
PDB id Resolution Class Description Source Keywords
3WCZ 1.3 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF BOMBYX MORI ALDO-KETO REDUCTASE (AKR2E4 COMPLEX WITH NADP BOMBYX MORI TIM-BARREL REDUCTASE NADP CYTOSOL OXIDOREDUCTASE
Ref.: IDENTIFICATION, CHARACTERIZATION, AND CRYSTAL STRUC AN ALDO-KETO REDUCTASE (AKR2E4) FROM THE SILKWORM B MORI. ARCH.BIOCHEM.BIOPHYS. V. 538 156 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:402;
A:404;
A:405;
A:403;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
NAP A:401;
Valid;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
CIT A:406;
Valid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WCZ 1.3 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF BOMBYX MORI ALDO-KETO REDUCTASE (AKR2E4 COMPLEX WITH NADP BOMBYX MORI TIM-BARREL REDUCTASE NADP CYTOSOL OXIDOREDUCTASE
Ref.: IDENTIFICATION, CHARACTERIZATION, AND CRYSTAL STRUC AN ALDO-KETO REDUCTASE (AKR2E4) FROM THE SILKWORM B MORI. ARCH.BIOCHEM.BIOPHYS. V. 538 156 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 318 families.
1 3WCZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 3WCZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (234)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 1XF0 - ASD C19 H26 O2 C[C@]12CCC....
2 4XVE ic50 = 2.9 uM WDS C24 H28 N4 O2 S CCCCCN1C(=....
3 1S1R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 4FAM ic50 = 0.013 uM 0SZ C16 H15 N O4 S c1ccc2c(c1....
5 4YVV ic50 = 3.72 uM GBM C23 H28 Cl N3 O5 S COc1ccc(cc....
6 4WDU ic50 = 2.6 uM WDU C11 H8 Cl2 N4 O3 c1cc(ccc1C....
7 4DBS ic50 = 0.08 uM 0HV C17 H12 N2 O4 c1ccc2c(c1....
8 4WDX - WDX C17 H22 N2 O2 Cc1ccc2c(c....
9 4DBW ic50 = 0.1 uM 511 C18 H14 Cl N O4 COc1ccc2c(....
10 4WDT ic50 = 0.29 uM WDT C12 H9 N O5 S c1ccc(cc1)....
11 1RY8 - RUT C27 H30 O16 C[C@H]1[C@....
12 2FGB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
13 4FAL ic50 = 0.05 uM 0T0 C17 H18 N2 O3 S CNC(=O)c1c....
14 4ZFC ic50 = 19.62 uM GCZ C15 H21 N3 O3 S Cc1ccc(cc1....
15 4H7C ic50 = 0.088 uM 10H C16 H20 N2 O3 S C[C@@H]1CC....
16 4FA3 ic50 = 0.032 uM 0SL C16 H17 N O4 S c1ccc2cc(c....
17 1RY0 - PG2 C20 H32 O5 CCCCC[C@@H....
18 2F38 ic50 = 6 uM 15M C25 H37 N O4 CCNC(=O)CC....
19 4YVX ic50 = 0.85 uM GMR C24 H34 N4 O5 S CCC1=C(CN(....
20 4HMN ic50 = 0.11 uM 16J C15 H20 Cl N3 O2 c1cc(ccc1N....
21 4WDW - WDW C15 H16 N2 O Cc1ccc2c(c....
22 1ZQ5 Ki = 6.9 nM E04 C25 H33 N O3 CC1(CC[C@@....
23 1S2C Ki ~ 0.14 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
24 6F2U ic50 = 0.44 uM CJ2 C18 H15 F3 N4 O3 COc1ccc(cc....
25 6F78 ic50 = 0.26 uM CVN C15 H8 F6 N2 O2 c1cc(c2c(c....
26 1S1P - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
27 1K8C - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
28 1Z9A - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
29 1SM9 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
30 1R38 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
31 1MI3 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
32 1YE6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
33 1YE4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
34 1AZ1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
35 2PDK Kd = 270 nM SBI C11 H9 F N2 O3 c1cc2c(cc1....
36 3S3G ic50 = 2.39 uM TLT C15 H15 N O3 Cc1ccc(cc1....
37 4XZI Kd = 8894.2 nM F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
38 2PDJ Kd = 86.2 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
39 2ACQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
40 2PDN Kd = 3.8 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
41 2PDF Kd = 217 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
42 2PD5 Kd = 37 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
43 2IQD Ki = 25.5 uM LPA C8 H14 O2 S2 C1CSS[C@@H....
44 3LEN Kd = 2.56 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
45 2FZ9 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
46 2IPW Ki = 1 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
47 2IKH ic50 = 4.1 uM LIT C8 H5 N3 O6 S c1cc(oc1c2....
48 1X98 ic50 = 11 uM FIS C12 H10 F N3 O4 c1cc2c(cc1....
49 2PDP Kd = 2.8 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
50 2PDC Kd = 256.4 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
51 2IKJ Kd = 0.04 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
52 3ONB - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
53 4XZH Kd = 91.1 nM 48I C13 H10 Cl N3 O6 c1cc(c(cc1....
54 2PDL Kd = 588 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
55 3M64 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
56 3ONC - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
57 3P2V Kd = 1.29 uM DOY C17 H15 N O3 S c1ccc(cc1)....
58 3BCJ - FIS C12 H10 F N3 O4 c1cc2c(cc1....
59 2PEV Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
60 1EL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
61 2IKG ic50 = 0.53 uM BTO C12 H11 N3 O5 c1cc(cc(c1....
62 4LAU ic50 = 0.71 uM W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
63 2ACS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
64 1X97 ic50 = 0.57 uM FIR C12 H10 F N3 O4 c1cc2c(cc1....
65 4LAZ ic50 = 1.9 uM 1WW C16 H13 Cl I N O4 c1cc(ccc1C....
66 3Q67 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
67 5OUJ ic50 = 0.35 uM AW8 C20 H15 Cl F N3 O3 CC1=Nc2c(c....
68 2J8T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
69 3G5E ic50 = 7 nM Q74 C17 H10 F3 N3 O2 S c1cc2c(cn(....
70 1ADS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
71 2PDQ Kd = 2 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
72 1US0 ic50 = 30 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
73 3LEP Kd = 0.11 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
74 1PWM - FID C12 H10 F N3 O4 c1cc2c(cc1....
75 1X96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
76 3GHS - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
77 2PDW Kd = 37 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
78 5HA7 Kd = 0.21 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
79 2PDM Kd = 0.4 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
80 4QXI ic50 = 1.3 uM I98 C16 H14 Cl F N2 O4 c1cc(c(cc1....
81 2PDI Kd = 53.2 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
82 2ACU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
83 4QX4 ic50 = 0.097 uM 3E2 C11 H8 N4 O2 S c1ccc2c(c1....
84 3GHT - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
85 2I16 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
86 4IGS ic50 = 0.3 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
87 2FZB - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
88 3LBO Kd = 21.9 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
89 3DN5 ic50 = 0.17 uM 53N C13 H11 N O4 S c1cc(cc(c1....
90 4LB4 ic50 = 0.3 uM 1WX C16 H9 Br Cl F4 N O4 c1cc(c(cc1....
91 3LD5 Kd = 1.19 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
92 2F2K - TGG C14 H21 N3 O10 S C(CC(=O)N[....
93 2DUZ - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
94 4JIR ic50 = 0.021 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
95 3LZ3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
96 2HVO - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
97 2AGT ic50 = 9 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
98 2PDG Kd = 35.5 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
99 2I17 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
100 2PDX Kd = 2.38 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
101 3Q65 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
102 1T41 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
103 2PDB Kd = 97 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
104 2FZD - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
105 1Z3N ic50 = 5 nM 3NA C18 H11 F3 N2 O2 S c1ccc2c(c1....
106 3T42 Ki = 107 nM 3T4 C17 H12 Cl N3 O6 c1cc(c(cc1....
107 2ACR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
108 2DUX - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
109 2PF8 Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
110 2PDY Kd = 158 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
111 3M4H Kd = 1.01 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
112 3LQG Kd = 0.301 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
113 2FZ8 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
114 2NVC ic50 = 0.14 uM ITA C16 H11 N O9 S c1ccc2c(c1....
115 5OUK ic50 = 0.26 uM AVT C21 H16 F N3 O4 CC1=Nc2c(c....
116 3GHR - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
117 2PFH Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
118 4LBS ic50 = 1.19 uM 4O8 C16 H11 Br Cl F2 N O4 c1cc(c(cc1....
119 3LZ5 Kd = 0.827 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
120 3MB9 Kd = 0.106 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
121 3V36 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
122 1Z89 Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
123 3LQL Kd = 1.64 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
124 1PWL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
125 3U2C ic50 = 0.4 uM SUZ C20 H17 F O3 S CC1=C(c2cc....
126 1T40 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
127 5OU0 ic50 = 0.21 uM AV5 C20 H14 Cl N3 O3 CC1=Nc2c(c....
128 3MC5 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
129 2PDH Kd = 227 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
130 2IKI Kd = 0.032 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
131 2PDU Kd = 2.5 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
132 1Z8A Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
133 3GHU - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
134 2IS7 Ki = 4.4 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
135 1MAR ic50 = 3 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
136 2ISF Ki = 360 uM PAC C8 H8 O2 c1ccc(cc1)....
137 3M0I Kd = 1.85 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
138 2IQ0 Ki = 68.6 uM 6NA C6 H12 O2 CCCCCC(=O)....
139 2DV0 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
140 4LB3 ic50 = 0.19 uM M15 C16 H12 Cl F I N O4 c1cc(c(cc1....
141 2NVD ic50 = 0.55 uM ITB C14 H9 N O7 S c1ccc2c(c1....
142 1IEI ic50 = 44 nM ZES C17 H11 Br Cl F N2 O4 c1cc2c(cc1....
143 2PD9 Kd = 8.3 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
144 2INZ Ki = 3.5 uM OHP C8 H8 O3 c1ccc(c(c1....
145 4LBR ic50 = 1.36 uM 4O9 C16 H11 Cl F2 I N O4 c1cc(c(cc1....
146 2QXW - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
147 1ABN - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
148 2HVN - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
149 2HV5 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
150 2INE Ki = 96 uM PAC C8 H8 O2 c1ccc(cc1)....
151 3V35 Ki = 13.55 uM NTI C12 H9 N3 O5 S CC(=O)Oc1c....
152 3UZZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
153 3DOP - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
154 3CMF - PDN C21 H26 O5 C[C@]12CC(....
155 3CAQ Kd = 528 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
156 3BV7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
157 3UZW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
158 3BUV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
159 3G1R Ki = 2.1 uM FIT C23 H36 N2 O2 C[C@]12CC[....
160 3CAS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
161 3COT - STR C21 H30 O2 CC(=O)[C@H....
162 3UZY Ki = 47.1 uM BDT C19 H30 O2 C[C@]12CCC....
163 3BUR Ki = 14.45 uM TES C19 H28 O2 C[C@]12CC[....
164 3UZX - AOX C19 H30 O2 C[C@]12CC[....
165 3CAV - CI2 C21 H32 O2 CC(=O)[C@H....
166 5UXF Kd = 87 nM 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
167 2HEJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
168 2IPF - FFA C19 H28 O2 C[C@]12CC[....
169 3CV6 ic50 = 50 uM HXS C18 H22 O2 CC[C@@H](c....
170 2IPG - FFA C19 H28 O2 C[C@]12CC[....
171 2P5N - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
172 3WG6 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
173 5Z6T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
174 3H7U Kd = 163 nM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
175 5AZ1 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
176 1XJB Kd = 0.88 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
177 2HDJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
178 4L1W - STR C21 H30 O2 CC(=O)[C@H....
179 4L1X - STR C21 H30 O2 CC(=O)[C@H....
180 1J96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
181 4XO7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
182 3NTY Ki = 0.86 nM 5P3 C13 H9 Cl O3 c1ccc(cc1)....
183 4XO6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
184 1MRQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
185 3C3U Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
186 2IPJ - FFA C19 H28 O2 C[C@]12CC[....
187 4ICC ic50 = 1 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
188 4GAB ic50 = 33 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
189 5M2F ic50 = 6.1 uM UV8 C24 H27 Br O2 CC(=Cc1ccc....
190 5LIX - MK4 C16 H11 Br3 Cl N O4 c1cc(c(cc1....
191 5LIY - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
192 4JIH ic50 = 0.33 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
193 4XZN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
194 5LIU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
195 4GQG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
196 4I5X ic50 = 0.76 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
197 1ZUA ic50 = 10 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
198 4XZM - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
199 5LIW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
200 4JII ic50 = 0.62 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
201 4WEV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
202 4XZL - F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
203 5LIK - W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
204 3QKZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
205 3O3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
206 1Q5M - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
207 1Q13 - TES C19 H28 O2 C[C@]12CC[....
208 1AH3 - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
209 1AH4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
210 1EKO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
211 1AH0 - SBI C11 H9 F N2 O3 c1cc2c(cc1....
212 2BGS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
213 2VDG - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
214 1ZGD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
215 5JH2 - A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
216 4IJR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
217 4H8N - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
218 3H7R Kd = 584 nM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
219 1VBJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
220 5ZCM - NDP DTT n/a n/a
221 1VP5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
222 3WCZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
223 1A80 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
224 1M9H - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
225 1HQT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
226 3H4G ic50 = 2.5 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
227 3CV7 Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
228 1CWN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
229 1AE4 Ki = 3 uM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
230 4OTK - MLI C3 H2 O4 C(C(=O)[O-....
231 1C9W - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
232 1FRB Kd = 30 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
233 1AFS - TES C19 H28 O2 C[C@]12CC[....
234 3KRB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAP; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 PAP 0.451613 0.931507
46 A2D 0.445378 0.945205
47 AN2 0.442623 0.932432
48 7L1 0.441558 0.777778
49 ADP PO3 0.44 0.944444
50 SAP 0.44 0.896104
51 AGS 0.44 0.896104
52 M33 0.439024 0.906667
53 AR6 AR6 0.438849 0.945205
54 BA3 0.438017 0.945205
55 OAD 0.43609 0.92
56 ADP BMA 0.43609 0.92
57 DQV 0.435714 0.958904
58 HEJ 0.435484 0.945205
59 ATP 0.435484 0.945205
60 OOB 0.435115 0.958904
61 B4P 0.434426 0.945205
62 AP5 0.434426 0.945205
63 GAP 0.433071 0.92
64 0WD 0.432432 0.922078
65 2A5 0.432 0.87013
66 5FA 0.432 0.945205
67 AQP 0.432 0.945205
68 AT4 0.430894 0.907895
69 00A 0.428571 0.909091
70 DAL AMP 0.427481 0.932432
71 CA0 0.427419 0.92
72 ADP ALF 0.426357 0.871795
73 ALF ADP 0.426357 0.871795
74 9X8 0.425373 0.871795
75 ACP 0.424 0.92
76 NAJ PZO 0.423841 0.897436
77 9SN 0.423358 0.897436
78 ADP VO4 0.423077 0.932432
79 VO4 ADP 0.423077 0.932432
80 WAQ 0.422222 0.884615
81 V3L 0.421875 0.945205
82 ACQ 0.421875 0.92
83 ADQ 0.421053 0.92
84 AR6 0.420635 0.918919
85 APR 0.420635 0.918919
86 ATP A A A 0.42029 0.958333
87 CO7 0.419753 0.786517
88 3OD 0.419118 0.92
89 1ZZ 0.419118 0.841463
90 DLL 0.41791 0.958904
91 AD9 0.417323 0.92
92 NAX 0.416667 0.875
93 OVE 0.416667 0.857143
94 MYR AMP 0.416058 0.841463
95 AV2 0.415385 0.868421
96 A3P 0.414634 0.944444
97 NNR 0.414414 0.72973
98 OMR 0.413793 0.831325
99 6YZ 0.412214 0.92
100 ANP 0.410853 0.92
101 A1R 0.410448 0.860759
102 ABM 0.409836 0.893333
103 A 0.408333 0.944444
104 AMP 0.408333 0.944444
105 SON 0.408 0.933333
106 PPS 0.407692 0.829268
107 5AL 0.407692 0.932432
108 NAI 0.406897 0.909091
109 7D3 0.406504 0.857143
110 ADX 0.404762 0.829268
111 ATF 0.40458 0.907895
112 3UK 0.404412 0.945946
113 TYR AMP 0.404255 0.921053
114 AMP DBH 0.404255 0.894737
115 139 0.402685 0.875
116 50T 0.401575 0.906667
117 SRP 0.401515 0.907895
118 A A 0.40146 0.972222
119 B5V 0.40146 0.933333
120 A3R 0.4 0.860759
121 3AM 0.4 0.90411
122 B5M 0.4 0.921053
123 FA5 0.4 0.933333
Ligand no: 2; Ligand: CIT; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 7QD 0.653846 0.958333
3 HCA 0.576923 0.884615
4 MAH 0.44 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WCZ; Ligand: NAP; Similar sites found with APoc: 74
This union binding pocket(no: 1) in the query (biounit: 3wcz.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 5T96 79J 1.2987
2 2PYW SR1 1.2987
3 4IP7 FLC 1.62338
4 5GJO PLP 1.94805
5 2VN9 GVD 1.99336
6 4YDS ATP 2.19298
7 1HFU NAG NDG 2.27273
8 1V6A TRE 2.27273
9 3EGI ADP 2.42718
10 4CSD MFU 2.57353
11 2HIM ASP 2.5974
12 2HIM ASN 2.5974
13 2OO0 PLP 2.5974
14 5TEF GTG 2.5974
15 1JH7 UVC 2.6455
16 4G86 BNT 2.8169
17 2AWN ADP 2.92208
18 2GK6 ADP 2.92208
19 1GPM AMP 2.92208
20 2J5V PCA 2.92208
21 2FJK 13P 2.95082
22 1DQX BMP 2.99625
23 3W9F I3P 3.07692
24 1G6H ADP 3.11284
25 5IKI A9H 3.24675
26 1Q19 SSC 3.24675
27 1WOG 16D 3.27869
28 5HRA DAS 3.40426
29 3MYU VIB 3.57143
30 4R8L ASP 3.57143
31 4C01 QY9 3.90071
32 1WOQ BGC 4.11985
33 3RS8 ALA TRP LEU PHE GLU ALA 4.22078
34 4RL4 PPV 4.24528
35 1VKF CIT 4.25532
36 1F4X MGS 4.28571
37 4IF4 BEF 4.32692
38 4OIT MAN 4.42478
39 3AJ4 SEP 4.46429
40 5E5U MLT 4.52261
41 3I9U DTU 4.56274
42 2P69 PLP 4.57516
43 5HV7 RBL 5.19481
44 5AHN IMP 5.19481
45 3PNA CMP 5.19481
46 1H8P PC 5.50459
47 2V7Q ADP 6.06061
48 1MAI I3P 6.10687
49 2NZ5 226 6.16883
50 3ESS 18N 6.16883
51 3IWK NAD 6.16883
52 2A9G ARG 6.49351
53 1DQN IMU 6.52174
54 1CX4 CMP 6.55738
55 1JJ7 ADP 6.92308
56 1RPJ ALL 7.29167
57 3KCC CMP 7.30769
58 1OHE ACE ALA SEP PRO 7.46753
59 6F7X MFU 7.77778
60 5BSH PRO 7.94224
61 1KJ1 MAN 8.25688
62 4K79 GAL A2G 8.63636
63 4MN7 SME 8.72483
64 1KC7 PPR 8.76623
65 5FJJ MAN 9.09091
66 4WZ6 ATP 10
67 1OYF MHN 10.7438
68 1PVC ILE SER GLU VAL 11.0701
69 3KC1 2T6 11.6883
70 4ONT SIA GAL BGC 12.3377
71 3SJK LYS PRO VAL LEU ARG THR ALA 18.4211
72 5G3L SIA 23.2323
73 4JTA NAP 30.8442
74 1EXB NDP 30.8442
Pocket No.: 2; Query (leader) PDB : 3WCZ; Ligand: CIT; Similar sites found with APoc: 103
This union binding pocket(no: 2) in the query (biounit: 3wcz.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 2QE4 JJ3 None
2 4ITM ATP 1.62338
3 4IP7 FLC 1.62338
4 2O4C NAD 1.62338
5 5IM3 DTP 1.62338
6 2AOT SAH 1.71233
7 3T7S SAM 1.86567
8 1RHC F42 ACN 1.94805
9 1ZK7 FAD 1.94805
10 3B8X G4M 1.94805
11 5GLN XYS 1.94805
12 1V35 NAI 1.94805
13 6CS8 F9Y 1.9802
14 4C2C ALA VAL PRO ALA 2.27273
15 3TWO NDP 2.27273
16 3FQ8 PMP 2.27273
17 1CDO NAD 2.27273
18 5OC1 FAD 2.27273
19 1UWK NAD 2.5974
20 1UWK URO 2.5974
21 3LXI CAM 2.5974
22 4JB1 FAD 2.5974
23 4JB1 NAP 2.5974
24 4UP4 NAG 2.5974
25 4UP4 NDG 2.5974
26 5I34 GDP 2.5974
27 4BNU 9KQ 2.60223
28 4URF NAD 2.82258
29 2DT5 NAD 2.8436
30 5WS9 ATP 2.92208
31 1M2W NAD 2.92208
32 3M31 FAD 2.92208
33 5XDT MB3 2.92208
34 5XDT GDP 2.92208
35 1LJ8 NAD 2.92208
36 1Z82 NDP 2.92208
37 5WS9 OXL 2.92208
38 4PX9 ADP 3.08219
39 1KPG SAH 3.13589
40 4ZM4 P3B 3.24675
41 4KRI SAH 3.24675
42 1IV2 CDP 3.28947
43 2ZPA ADP 3.42772
44 2GCG NDP 3.57143
45 5WP4 SAH 3.57143
46 4UOX PLP PUT 3.57143
47 6EDV COA 3.60825
48 4PNE SAH 3.64238
49 2UXI G50 3.80952
50 1E5Q NDP 3.8961
51 6CEP NAD 3.8961
52 6CEP OXM 3.8961
53 4M7V RAR 4
54 2C9O ADP 4.22078
55 3HQP OXL 4.22078
56 4R6W PC 4.26357
57 4R6W SAH 4.26357
58 1KPH SAH 4.52962
59 1ADO 13P 4.54545
60 5M67 3D1 4.54545
61 5M67 NAD 4.54545
62 5M67 ADE 4.54545
63 3WR7 COA 4.70588
64 4AT0 FAD 4.87013
65 6CI9 NAP 5.01931
66 4KCT PYR 5.19481
67 3DXY SAM 5.50459
68 1LSS NAD 5.71429
69 1U7T TDT 5.74713
70 3ETG NDP 5.84416
71 3ETG GLU 5.84416
72 4X60 SFG 5.84416
73 4X60 3XV 5.84416
74 3ETG GTP 5.84416
75 4GQB 0XU 5.84416
76 5AE2 FAD 5.84416
77 5WYF ILP 5.84416
78 3A2Q ACA ACA 5.84416
79 1ZBQ NAD 6.81818
80 3QXC ATP 7.43802
81 4WOP CTP 7.55556
82 5GM1 SAH 7.74411
83 1PR9 NAP 7.78689
84 1XTP SAI 7.87402
85 5BSH PRO 7.94224
86 2YAJ 4HP 8.13953
87 5ZBK AMP 8.37438
88 2G50 PYR 8.44156
89 2V1O COA 8.60927
90 2DX7 CIT 9.64912
91 5UKL SIX 9.67742
92 4EN4 GT0 9.74026
93 4EN4 ATP 9.74026
94 4EN4 GT1 9.74026
95 5SZH GNP 9.80392
96 1E6E FAD 10.1562
97 5OEC GDP 10.6599
98 2VZZ SCA 11.0092
99 1RE8 BD2 11.3636
100 4R57 ACO 14.7727
101 5B19 TLA 15.0862
102 3WBZ ATP 16.6052
103 4CQM NAP 35.6557
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